ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate

C15H17N3O5 — CID 18531221

IUPACethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
SMILESCCOC(=O)/C(C(N)=O)=C1\OC(c2ccc(OC)cc2)=NN1C
InChIInChI=1S/C15H17N3O5/c1-4-22-15(20)11(12(16)19)14-18(2)17-13(23-14)9-5-7-10(21-3)8-6-9/h5-8H,4H2,1-3H3,(H2,16,19)/b14-11-
InChIKeyABMFBJSLJIYSNA-KAMYIIQDSA-N
MW319.32 g/mol
LogP0.58
Rot. Bonds5

About ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate

ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate (PubChem CID 18531221) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
PubChem CID18531221
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Nameethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
SMILESCCOC(=O)/C(C(N)=O)=C1\OC(c2ccc(OC)cc2)=NN1C
InChIInChI=1S/C15H17N3O5/c1-4-22-15(20)11(12(16)19)14-18(2)17-13(23-14)9-5-7-10(21-3)8-6-9/h5-8H,4H2,1-3H3,(H2,16,19)/b14-11-
InChIKeyABMFBJSLJIYSNA-KAMYIIQDSA-N
XLogP0.58
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate
CID 99092485
ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3H-1,3,4-oxadiazol-2-ylidene]-3-sulfanylidenepropanoate
CID 18531216
ethyl 2-(3-methyl-5-phenyl-1,3,4-oxadiazol-2-ylidene)-2-(4-oxo-1,3-thiazol-2-yl)acetate
CID 3577910
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl 2-[(4-methoxyphenyl)-dimethylsilyl]acetate
CID 11075965
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
(2S)-2-amino-3-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propanoic acid
CID 162650291
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
2-(4-methoxyphenyl)-4-propan-2-ylidene-1,3-oxazol-5-one
CID 6488949
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
The IUPAC name of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate (CID 18531221) is ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate.
What is the SMILES notation for ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
The canonical SMILES for ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate is CCOC(=O)/C(C(N)=O)=C1\OC(c2ccc(OC)cc2)=NN1C.
What is the InChIKey of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
The InChIKey is ABMFBJSLJIYSNA-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-4-22-15(20)11(12(16)19)14-18(2)17-13(23-14)9-5-7-10(21-3)8-6-9/h5-8H,4H2,1-3H3,(H2,16,19)/b14-11-.
What are the key properties of ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate?
ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate has a molecular weight of 319.32 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-amino-2-[5-(4-methoxyphenyl)-3-methyl-1,3,4-oxadiazol-2-ylidene]-3-oxopropanoate is sourced from PubChem (CID 18531221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).